3-(2-oxohydrazinyl)-1H-1,2,4-triazole-5-carboxylic acid

C3H3N5O3 — CID 19165053

IUPAC3-(2-oxohydrazinyl)-1H-1,2,4-triazole-5-carboxylic acid
SMILESO=NNc1n[nH]c(C(=O)O)n1
InChIInChI=1S/C3H3N5O3/c9-2(10)1-4-3(6-5-1)7-8-11/h(H,9,10)(H2,4,5,6,7,11)
InChIKeyMPOQVTISOTYUQK-UHFFFAOYSA-N
MW157.09 g/mol
LogP-0.40
Rot. Bonds3

About 3-(2-oxohydrazinyl)-1H-1,2,4-triazole-5-carboxylic acid

3-(2-oxohydrazinyl)-1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 19165053) has the molecular formula C3H3N5O3 and a molecular weight of 157.09 g/mol. Its IUPAC name is 3-(2-oxohydrazinyl)-1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-oxohydrazinyl)-1H-1,2,4-triazole-5-carboxylic acid
PubChem CID19165053
Molecular FormulaC3H3N5O3
Molecular Weight157.09 g/mol
Exact Mass157.02
IUPAC Name3-(2-oxohydrazinyl)-1H-1,2,4-triazole-5-carboxylic acid
SMILESO=NNc1n[nH]c(C(=O)O)n1
InChIInChI=1S/C3H3N5O3/c9-2(10)1-4-3(6-5-1)7-8-11/h(H,9,10)(H2,4,5,6,7,11)
InChIKeyMPOQVTISOTYUQK-UHFFFAOYSA-N
XLogP-0.40
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.09
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxohydrazinyl)-1H-1,2,4-triazole-5-carboxylic acid?
The IUPAC name of 3-(2-oxohydrazinyl)-1H-1,2,4-triazole-5-carboxylic acid (CID 19165053) is 3-(2-oxohydrazinyl)-1H-1,2,4-triazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-oxohydrazinyl)-1H-1,2,4-triazole-5-carboxylic acid?
The canonical SMILES for 3-(2-oxohydrazinyl)-1H-1,2,4-triazole-5-carboxylic acid is O=NNc1n[nH]c(C(=O)O)n1.
What is the InChIKey of 3-(2-oxohydrazinyl)-1H-1,2,4-triazole-5-carboxylic acid?
The InChIKey is MPOQVTISOTYUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N5O3/c9-2(10)1-4-3(6-5-1)7-8-11/h(H,9,10)(H2,4,5,6,7,11).
What are the key properties of 3-(2-oxohydrazinyl)-1H-1,2,4-triazole-5-carboxylic acid?
3-(2-oxohydrazinyl)-1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 157.09 g/mol, XLogP of -0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxohydrazinyl)-1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 19165053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).